3-{[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino}propane-1,2-diol

• ChemBase ID: 850628
• Molecular Formular: C13H17FN2O2
• Molecular Mass: 252.2846832
• Monoisotopic Mass: 252.12740601
• SMILES: c1([nH]c2c(c1)cc(cc2)F)CN(CC(O)CO)C
• Canonical SMILES: OCC(CN(Cc1cc2c([nH]1)ccc(c2)F)C)O
• InChI: InChI=1S/C13H17FN2O2/c1-16(7-12(18)8-17)6-11-5-9-4-10(14)2-3-13(9)15-11/h2-5,12,15,17-18H,6-8H2,1H3
• InChIKey: YULXZWKDLGIUBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino}propane-1,2-diol
• IUPAC Traditional name: 3-{[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino}propane-1,2-diol
• Synonyms: 3-[[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino]propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.989582
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.8520283
• LogD (pH = 7.4): -0.07821698
• Log P: 0.75567067
• Molar Refractivity: 68.0359 cm^3
• Polarizability: 27.14953 Å^3
• Polar Surface Area: 59.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.66
• LOG S: -1.45
• Polar Surface Area: 59.49 Å^2
• Rotatable Bonds: 5